CID 84807516

Schembl15632913

Structural Information

Molecular Formula

C₉H₇BrF₂O₂

SMILES

C1=C(C(=CC(=C1F)Br)F)CCC(=O)O

InChI

InChI=1S/C9H7BrF2O2/c10-6-4-7(11)5(3-8(6)12)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)

InChIKey

IWWOVWYIWGTYCL-UHFFFAOYSA-N

Compound name

3-(4-bromo-2,5-difluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 263.95975 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.96703	146.7
[M+Na]+	286.94897	159.2
[M-H]-	262.95247	149.7
[M+NH4]+	281.99357	166.6
[M+K]+	302.92291	147.3
[M+H-H2O]+	246.95701	145.4
[M+HCOO]-	308.95795	164.7
[M+CH3COO]-	322.97360	191.6
[M+Na-2H]-	284.93442	150.6
[M]+	263.95920	163.5
[M]-	263.96030	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe